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CAS 102676-31-3 FADROZOLE HYDROCHLORIDE molecular structure lightbox
CAS RN: 102676-31-3

FADROZOLE HYDROCHLORIDE

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  • Product code: starshine_CAS102676-31-3
  • Purity/Analytical Methods: >99.0%
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102676-31-3 / 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile;hydrochloride

FADROZOLE HYDROCHLORIDE | Fadrozole HCl | Afema

Standard CAS: 102676-31-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102676-31-3
Multi CAS
Yes
Molecular Formula
C14H14ClN3
Molecular Weight
259.730000
Exact Mass
259.087625
SMILES
C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl
InChI
InChI=1S/C14H13N3.ClH/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14;/h4-7,9-10,14H,1-3H2;1H
InChIKey
UKCVAQGKEOJTSR-UHFFFAOYSA-N
Synonyms
FADROZOLE HYDROCHLORIDE Fadrozole HCl Afema 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile hydrochloride Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-, hydrochloride (1:1)

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.71
TPSA
41.61

LogP / Solubility

WLOGP
3.1
MLOGP
2.74
XLogP3
3.1
Consensus LogP
2.98
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501

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