2-(1-Benzylpiperidin-4-yl)acetic acid

Introduction

CAS No. :	130927-83-2	MDL No. :	MFCD13250102
Formula :	C14H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVMWYGJXPBMXEE-UHFFFAOYSA-N
M.W :	233.31	Pubchem ID :	10633397
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.53
TPSA :	40.54 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) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	18.2 mg/ml ; 0.0781 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	180.0 mg/ml ; 0.773 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.193 mg/ml ; 0.000828 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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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