Hexyl 3,4,6-trihydroxy-2-methoxy-5-oxo-5H-benzo[7]annulene-8-carboxylate

Introduction

CAS No. :	1416324-85-0	MDL No. :	MFCD26406409
Formula :	C19H22O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBQFTTUFRSSOHE-UHFFFAOYSA-N
M.W :	362.37	Pubchem ID :	71503400
Synonyms :		Chemical Name :	Hexyl 3,4,6-trihydroxy-2-methoxy-5-oxo-5H-benzo[7]annulene-8-carboxylate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.37
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	98.09
TPSA :	113.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.00965 mg/ml ; 0.0000266 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.38
Solubility :	0.00015 mg/ml ; 0.000000415 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00508 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.87

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P273-P342+P311-P501	UN#:	3077
Hazard Statements:	H334-H410	Packing Group:	Ⅲ
GHS Pictogram:

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