(1-(4-Nitrophenyl)piperidin-3-yl)methanol

Introduction

CAS No. :	166438-83-1	MDL No. :	MFCD11039478
Formula :	C12H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHESWKCVPRIYLS-UHFFFAOYSA-N
M.W :	236.27	Pubchem ID :	18375105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.68
TPSA :	69.29 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	-0.24
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.616 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.231 mg/ml ; 0.000979 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.84 mg/ml ; 0.00778 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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