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CAS 192661-38-4 AKOS PAO-0857 molecular structure lightbox
CAS RN: 192661-38-4

AKOS PAO-0857

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Batchno.20260506 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS192661-38-4
  • Purity/Analytical Methods: >99.0%
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192661-38-4 / 3-(1-methylpyrazol-4-yl)propan-1-ol

Standard CAS: 192661-38-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
192661-38-4
Multi CAS
No
Molecular Formula
C7H12N2O
Molecular Weight
140.180000
Exact Mass
140.094963
SMILES
CN1C=C(C=N1)CCCO
InChI
InChI=1S/C7H12N2O/c1-9-6-7(5-8-9)3-2-4-10/h5-6,10H,2-4H2,1H3
InChIKey
ZICNHHFTLCVQCR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.61
TPSA
38.05

LogP / Solubility

WLOGP
0.34
MLOGP
0.3
XLogP3
0.2
Consensus LogP
0.28
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.22
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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