(4-Fluoro-3-methylphenyl)methanamine

Introduction

CAS No. :	261951-68-2	MDL No. :	MFCD01631490
Formula :	C8H10FN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PQXWYQZQCWWMDQ-UHFFFAOYSA-N
M.W :	139.17	Pubchem ID :	2774599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.04
TPSA :	26.02 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	1.91 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	5.74 mg/ml ; 0.0413 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.115 mg/ml ; 0.00083 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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