CAS RN: 13803-65-1
ANHYDROTETRACYCLINE HYDROCHLORIDE
Product Availability
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5 package records2 with current stock1 grade group
- Product code: starshine_CAS13803-65-1
- Purity/Analytical Methods: >99.0%
13803-65-1 / (4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;hydrochloride
Basic Information
CAS
13803-65-1
Multi CAS
No
Molecular Formula
C22H23ClN2O7
Molecular Weight
462.900000
Exact Mass
462.119379
SMILES
CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O.Cl
InChI
InChI=1S/C22H22N2O7.ClH/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28;/h4-6,11,16,25-26,29,31H,7H2,1-3H3,(H2,23,30);1H/t11-,16-,22-;/m0./s1
InChIKey
SPFAOPCHYIJPHJ-WPJNXPDPSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
5
Molar refractivity
117.07
TPSA
161.39
LogP / Solubility
WLOGP
0.88
MLOGP
0.8
XLogP3
0.88
Consensus LogP
0.85
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
P203, P260, P261, P262, P263, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
