3-(1-Pyrrolidylmethyl)benzoic Acid Hydrochloride

Introduction

CAS No. :	887922-93-2	MDL No. :	MFCD08690301
Formula :	C12H16ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BORITTZEFSYNFT-UHFFFAOYSA-N
M.W :	241.71	Pubchem ID :	18525874
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.26
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	17.0 mg/ml ; 0.0702 mol/l
Class :	Very soluble
Log S (Ali) :	0.03
Solubility :	261.0 mg/ml ; 1.08 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.571 mg/ml ; 0.00236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

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

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