(3-Bromophenyl)methanamine

Introduction

CAS No. :	10269-01-9	MDL No. :	MFCD01026119
Formula :	C7H8BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUYJXERPRICYRX-UHFFFAOYSA-N
M.W :	186.05	Pubchem ID :	457587
Synonyms :		Chemical Name :	(3-Bromophenyl)methanamine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.82
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	-3.77
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.95
Solubility :	1670.0 mg/ml ; 9.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.81
Solubility :	1210000.0 mg/ml ; 6520.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.0941 mg/ml ; 0.000506 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H302-H314-H412	Packing Group:	Ⅱ
GHS Pictogram:

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