(2-Cyclopropylphenyl)methanamine

Introduction

CAS No. :	118184-66-0	MDL No. :	MFCD00626840
Formula :	C10H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSUSWKYDSROWDL-UHFFFAOYSA-N
M.W :	147.22	Pubchem ID :	13953866
Synonyms :		Chemical Name :	(2-Cyclopropylphenyl)methanamine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.58
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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.2 mg/ml ; 0.00815 mol/l
Class :	Soluble
Log S (Ali) :	-1.85
Solubility :	2.07 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.14 mg/ml ; 0.000953 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H227-H314	Packing Group:	Ⅲ
GHS Pictogram:

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