83311-25-5 4-(Bromomethyl)-2-chlorobenzonitrile

Introduction

CAS No. :	83311-25-5	MDL No. :	MFCD18392461
Formula :	C8H5BrClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOJPMYDXOHFFPF-UHFFFAOYSA-N
M.W :	230.49	Pubchem ID :	22476163
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	49.0
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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.094 mg/ml ; 0.000408 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.237 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.00997 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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