(2S,4S)-4-Cyclohexylpyrrolidine-2-carboxylic acid

Introduction

CAS No. :	103201-78-1	MDL No. :	MFCD08061929
Formula :	C11H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRZWVSXEDRYQGC-ZJUUUORDSA-N
M.W :	197.27	Pubchem ID :	9815559
Synonyms :		Chemical Name :	(2S,4S)-4-Cyclohexylpyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.25
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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	15.6 mg/ml ; 0.0792 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	26.8 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	7.96 mg/ml ; 0.0404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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