3-(Chloromethyl)benzonitrile

Introduction

CAS No. :	64407-07-4	MDL No. :	MFCD02684191
Formula :	C8H6ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRXVOTDGLNPNND-UHFFFAOYSA-N
M.W :	151.59	Pubchem ID :	522126
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.92
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	-3.48
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	1.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.03
Solubility :	1640.0 mg/ml ; 10.8 mol/l
Class :	Highly soluble
Log S (Ali) :	3.56
Solubility :	551000.0 mg/ml ; 3630.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0495 mg/ml ; 0.000327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P501-P260-P270-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	2923
Hazard Statements:	H301-H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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