(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol

Introduction

CAS No. :	536-59-4	MDL No. :	MFCD00001567
Formula :	C10H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDTYTMIUWGWIMO-UHFFFAOYSA-N
M.W :	152.23	Pubchem ID :	10819
Synonyms :	Isocarveol;Perilla alcohol	Chemical Name :	(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.28
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) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.342 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.0826 mg/ml ; 0.000543 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	2.94 mg/ml ; 0.0193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

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

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