1-Phenylpiperidine-4-carboxylic acid

Introduction

CAS No. :	94201-40-8	MDL No. :	MFCD09743534
Formula :	C12H15NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IXLCEJNZWAYHPL-UHFFFAOYSA-N
M.W :	205.25	Pubchem ID :	3023990
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.47
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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.547 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.592 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.1 mg/ml ; 0.00536 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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