Ethyl 2-(cyclopentylamino)benzoate

Introduction

CAS No. :	1094227-86-7	MDL No. :	MFCD11179069
Formula :	C14H19NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HZUAYVUWIJJXNX-UHFFFAOYSA-N
M.W :	233.31	Pubchem ID :	43139630
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.95
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0459 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.00818 mg/ml ; 0.0000351 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0187 mg/ml ; 0.0000804 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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