4,4-Bis(2-methoxystyryl)biphenyl

Introduction

CAS No. :	40470-68-6	MDL No. :	MFCD23160777
Formula :	C30H26O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZAWHDJKNZWAAR-YHARCJFQSA-N
M.W :	418.53	Pubchem ID :	6441620
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.07
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	135.6
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.04
Log Po/w (XLOGP3) :	8.03
Log Po/w (WLOGP) :	7.28
Log Po/w (MLOGP) :	5.87
Log Po/w (SILICOS-IT) :	7.96
Consensus Log Po/w :	6.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.59
Solubility :	0.0000108 mg/ml ; 0.0000000259 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.27
Solubility :	0.00000224 mg/ml ; 0.0000000054 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.29
Solubility :	0.0000000216 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.29

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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