(R)-1-Isopropyl-4-methylcyclohex-3-enol

Introduction

CAS No. :	20126-76-5	MDL No. :	MFCD00167108
Formula :	C10H18O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRYLYDPHFGVWKC-JTQLQIEISA-N
M.W :	154.25	Pubchem ID :	5325830
Synonyms :		Chemical Name :	(R)-1-Isopropyl-4-methylcyclohex-3-enol

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) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.254 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.0675 mg/ml ; 0.000438 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	1.92 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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