1-(Bromomethyl)-3-chloro-2-methylbenzene

Introduction

CAS No. :	90369-76-9	MDL No. :	MFCD12025000
Formula :	C8H8BrCl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORGIHYDPMFXTEZ-UHFFFAOYSA-N
M.W :	219.51	Pubchem ID :	10513091
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.25
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0377 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.155 mg/ml ; 0.000705 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00476 mg/ml ; 0.0000217 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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

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