4-(o-tolyl)Piperidin-4-ol hydrochloride

Introduction

CAS No. :	184845-62-3	MDL No. :	MFCD20501998
Formula :	C12H18ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MUPGUEBXZVXSCC-UHFFFAOYSA-N
M.W :	227.73	Pubchem ID :	18782773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.21
TPSA :	32.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.347 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.849 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0522 mg/ml ; 0.000229 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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