4-(Pyrrolidin-1-yl)benzoic acid

Introduction

CAS No. :	22090-27-3	MDL No. :	MFCD01631241
Formula :	C11H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPCBFFYRSJPCJH-UHFFFAOYSA-N
M.W :	191.23	Pubchem ID :	2795515
Synonyms :		Chemical Name :	4-(Pyrrolidin-1-yl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.04
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	2.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.133 mg/ml ; 0.000696 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.047 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.15 mg/ml ; 0.00604 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

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

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