(R)-3-(1-Amino-2-hydroxyethyl)benzonitrile hydrochloride

Introduction

CAS No. :	1245623-77-1	MDL No. :	MFCD18375610
Formula :	C36H30Si2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHCGXNAWGYFVRX-FVGYRXGTSA-N
M.W :	198.65	Pubchem ID :	66680961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.76
TPSA :	70.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	4.05 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	4.0 mg/ml ; 0.0201 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.02 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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