9,10-Bis(4-methoxyphenyl)-2-chloroanthracene

Introduction

CAS No. :	110904-87-5	MDL No. :	MFCD00009935
Formula :	C28H21ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ONASMBRWDSADQY-UHFFFAOYSA-N
M.W :	424.92	Pubchem ID :	634627
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	130.32
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.59
Log Po/w (XLOGP3) :	8.24
Log Po/w (WLOGP) :	8.0
Log Po/w (MLOGP) :	5.95
Log Po/w (SILICOS-IT) :	7.85
Consensus Log Po/w :	6.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.02
Solubility :	0.00000404 mg/ml ; 0.0000000095 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.49
Solubility :	0.00000138 mg/ml ; 0.0000000032 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.55
Solubility :	0.0000000012 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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