1-Isopropylpiperidin-4-ol

Introduction

CAS No. :	5570-78-5	MDL No. :	MFCD00101977
Formula :	C8H17NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UZRXHHMTKCJKTQ-UHFFFAOYSA-N
M.W :	143.23	Pubchem ID :	79681
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.43
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	8.09 mg/ml ; 0.0565 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	14.0 mg/ml ; 0.0979 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	36.2 mg/ml ; 0.253 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

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

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