2-Hydroxycyclohepta-2,4,6-trien-1-one

Introduction

CAS No. :	533-75-5	MDL No. :	MFCD00004158
Formula :	C7H6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDYOLVRUBBJPFM-UHFFFAOYSA-N
M.W :	122.12	Pubchem ID :	10789
Synonyms :	2-Hydroxytropone;Purpurocatechol;NSC 89303;α-Tropolone	Chemical Name :	2-Hydroxycyclohepta-2,4,6-trien-1-one

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	7
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.73
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	3.8 mg/ml ; 0.0311 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	15.9 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	0.97 mg/ml ; 0.00794 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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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