Ethyl 1-(aminomethyl)cyclopropanecarboxylate

Introduction

CAS No. :	400840-94-0	MDL No. :	MFCD06212652
Formula :	C7H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYTOKAZVIPSHHI-UHFFFAOYSA-N
M.W :	143.18	Pubchem ID :	11480505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.38
TPSA :	52.32 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	63.9 mg/ml ; 0.446 mol/l
Class :	Very soluble
Log S (Ali) :	-0.46
Solubility :	49.3 mg/ml ; 0.344 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	9.01 mg/ml ; 0.063 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2924
Hazard Statements:	H225-H314	Packing Group:	Ⅲ
GHS Pictogram:

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