trans-4-(2-Chlorophenyl)pyrrolidine-3-carboxylic acid

Introduction

CAS No. :	1260593-59-6	MDL No. :	MFCD22371860
Formula :	C11H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGQMSOHBYCXLNS-BDAKNGLRSA-N
M.W :	225.67	Pubchem ID :	53484876
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.02
TPSA :	49.33 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) :	-8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	-0.8
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	28.5 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (Ali) :	0.24
Solubility :	395.0 mg/ml ; 1.75 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.182 mg/ml ; 0.000805 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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