m-Tolylmethanamine

Introduction

CAS No. :	100-81-2	MDL No. :	MFCD00008118
Formula :	C8H11N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RGXUCUWVGKLACF-UHFFFAOYSA-N
M.W :	121.18	Pubchem ID :	66015
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.08
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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.62

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 :	1.66 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	3.94 mg/ml ; 0.0325 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.2 mg/ml ; 0.00165 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2735
Hazard Statements:	H314-H227	Packing Group:	Ⅲ
GHS Pictogram:

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