2-(4-Methylcyclohex-3-en-1-yl)propan-2-ol

Introduction

CAS No. :	98-55-5	MDL No. :	MFCD00001557
Formula :	C10H18O	Boiling Point :	-
Linear Structure Formula :	HOC(CH3)2(C6H8)CH3	InChI Key :	WUOACPNHFRMFPN-UHFFFAOYSA-N
M.W :	154.25	Pubchem ID :	17100
Synonyms :		Chemical Name :	2-(4-Methylcyclohex-3-en-1-yl)propan-2-ol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.8
TPSA :	20.23 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) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.21 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0495 mg/ml ; 0.000321 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	3.17 mg/ml ; 0.0206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P273-P280-P302+P352-P305+P351+P338-P312-P332+P313-P337+P313-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H302-H315-H319-H402	Packing Group:	N/A
GHS Pictogram:

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