(3R,4S)-4-(4-Fluorophenyl)pyrrolidine-3-carboxylic acid

Introduction

CAS No. :	1260587-88-9	MDL No. :	MFCD11520153
Formula :	C11H12FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXKAESVIGMPPNB-ZJUUUORDSA-N
M.W :	209.22	Pubchem ID :	53484875
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.97
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) :	-8.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	-1.33
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	72.0 mg/ml ; 0.344 mol/l
Class :	Very soluble
Log S (Ali) :	0.79
Solubility :	1300.0 mg/ml ; 6.21 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.367 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

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