2-(2-Hydroxypropan-2-yl)-5-methylcyclohexanol

Introduction

CAS No. :	42822-86-6	MDL No. :	MFCD12756283
Formula :	C10H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMXFTMYMHGYJEI-UHFFFAOYSA-N
M.W :	172.26	Pubchem ID :	556998
Synonyms :		Chemical Name :	2-(2-Hydroxypropan-2-yl)-5-methylcyclohexanol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.43
TPSA :	40.46 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.06 mg/ml ; 0.00618 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.383 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	21.1 mg/ml ; 0.123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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

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