8-(1-Hydroxyethyl)-2-methoxy-3-((4-methoxybenzyl)oxy)-6H-benzo[c]chromen-6-one

Introduction

CAS No. :	914913-88-5	MDL No. :	MFCD18633224
Formula :	C24H22O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YEAHTLOYHVWAKW-UHFFFAOYSA-N
M.W :	406.43	Pubchem ID :	11998575
Synonyms :	P529;RES-529;SG 00529	Chemical Name :	8-(1-Hydroxyethyl)-2-methoxy-3-((4-methoxybenzyl)oxy)-6H-benzo[c]chromen-6-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.89
TPSA :	78.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.85
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	5.13
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00454 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.3
Solubility :	0.00203 mg/ml ; 0.000005 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.98
Solubility :	0.00000424 mg/ml ; 0.0000000104 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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