Methyl 2-(cyclopentylamino)acetate hydrochloride

Introduction

CAS No. :	195877-46-4	MDL No. :	MFCD15071418
Formula :	C8H16ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MNXDQYYCGFEEHQ-UHFFFAOYSA-N
M.W :	193.67	Pubchem ID :	53429413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.51
TPSA :	38.33 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.54 mg/ml ; 0.00795 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.565 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	5.37 mg/ml ; 0.0277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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