2-Hydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one

Introduction

CAS No. :	499-44-5	MDL No. :
Formula :	C10H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUWUEFKEXZQKKA-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	3611
Synonyms :	β-Thujaplicin;NSC 18804;4-Isopropyltropolone	Chemical Name :	2-Hydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	7
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.32
TPSA :	37.3 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.446 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.468 mg/ml ; 0.00285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.18 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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