1262988-77-1 1-Benzyl-4-hydroxypiperidine-4-carboxylic acid hydrochloride

Introduction

CAS No. :	1262988-77-1	MDL No. :	N/A
Formula :	C13H18ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AZCDHMXJLATEFC-UHFFFAOYSA-N
M.W :	271.74	Pubchem ID :	91844426
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.88
TPSA :	60.77 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) :	-8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	14.3 mg/ml ; 0.0528 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	124.0 mg/ml ; 0.457 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	1.3 mg/ml ; 0.00478 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

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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