2,3-Dihydroxy-5-isopropylcyclohepta-2,4,6-trienone

Introduction

CAS No. :	29346-20-1	MDL No. :	MFCD27948886
Formula :	C10H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVGNSPLLPQWYGC-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	72605
Synonyms :	3-Hydroxy-5-isopropyltropolone	Chemical Name :	2,3-Dihydroxy-5-isopropylcyclohepta-2,4,6-trienone

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	7
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.34
TPSA :	57.53 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.07 mg/ml ; 0.00591 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.892 mg/ml ; 0.00495 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.727 mg/ml ; 0.00404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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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