3-Aminomethyl-benzonitrile hydrochloride

Introduction

CAS No. :	40896-74-0	MDL No. :	MFCD06797955
Formula :	C8H9ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BQWSRNKFRAPUAH-UHFFFAOYSA-N
M.W :	168.62	Pubchem ID :	23509298
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.8
TPSA :	49.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-4.21
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.43
Solubility :	4530.0 mg/ml ; 26.9 mol/l
Class :	Highly soluble
Log S (Ali) :	3.77
Solubility :	996000.0 mg/ml ; 5910.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.541 mg/ml ; 0.00321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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