Cyclopropylmethylamine

Introduction

CAS No. :	2516-47-4	MDL No. :	MFCD00037147
Formula :	C4H9N	Boiling Point :	No data available
Linear Structure Formula :	CH2CH2CHCH2NH2	InChI Key :	IGSKHXTUVXSOMB-UHFFFAOYSA-N
M.W :	71.12	Pubchem ID :	75646
Synonyms :		Chemical Name :	Cyclopropylmethylamine

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	21.94
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	41.5 mg/ml ; 0.584 mol/l
Class :	Very soluble
Log S (Ali) :	-0.13
Solubility :	52.9 mg/ml ; 0.743 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.38
Solubility :	29.4 mg/ml ; 0.414 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:	3,8
Precautionary Statements:	P210-P280-P305+P351+P338-P310	UN#:	2733
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

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