(2S,4R)-4-(2-Cyanobenzyl)pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	1049981-76-1	MDL No. :	MFCD28968084
Formula :	C13H14N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LMXYNNZXNRORJH-SKDRFNHKSA-N
M.W :	230.26	Pubchem ID :	2762034
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.53
TPSA :	73.12 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) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	-0.79
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-1.29
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	33.8 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (Ali) :	-0.27
Solubility :	125.0 mg/ml ; 0.541 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.247 mg/ml ; 0.00107 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:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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