4-(4-Hydroxypiperidin-4-yl)benzonitrile hydrochloride

Introduction

CAS No. :	1841081-29-5	MDL No. :	MFCD28986178
Formula :	C12H15ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YHMJDDTUZFYLSC-UHFFFAOYSA-N
M.W :	238.71	Pubchem ID :	91844867
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.96
TPSA :	56.05 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 :	Yes
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.832 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.33 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.109 mg/ml ; 0.000455 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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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