(1R,4S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-2-enol

Introduction

CAS No. :	82769-01-5	MDL No. :	MFCD27665414
Formula :	C10H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKPMHJQMNACGDI-ZJUUUORDSA-N
M.W :	152.23	Pubchem ID :	5319363
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.32
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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.897 mg/ml ; 0.00589 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.52 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	5.21 mg/ml ; 0.0342 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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