103-67-3|N-Methyl-1-phenylmethanamine

Introduction

CAS No. :	103-67-3	MDL No. :
Formula :	C8H11N	Boiling Point :	-
Linear Structure Formula :	C6H5CH2NH(CH3)	InChI Key :	RIWRFSMVIUAEBX-UHFFFAOYSA-N
M.W :	121.18	Pubchem ID :	7669
Synonyms :		Chemical Name :	N-Methyl-1-phenylmethanamine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.02
TPSA :	12.03 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	1.49 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	5.04 mg/ml ; 0.0416 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.0777 mg/ml ; 0.000641 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:	P210-P260-P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H227-H314-H317-H334	Packing Group:	Ⅱ
GHS Pictogram:

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