4-(1,2,2-Triphenylvinyl)benzaldehyde

Introduction

CAS No. :	1289218-74-1	MDL No. :	MFCD31619164
Formula :	C27H20O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NUUXDUCNYZQXNU-UHFFFAOYSA-N
M.W :	360.45	Pubchem ID :	90302165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	116.17
TPSA :	17.07 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) :	-3.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.57
Log Po/w (XLOGP3) :	7.42
Log Po/w (WLOGP) :	6.51
Log Po/w (MLOGP) :	5.68
Log Po/w (SILICOS-IT) :	6.88
Consensus Log Po/w :	6.01

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.05
Solubility :	0.0000319 mg/ml ; 0.0000000884 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.61
Solubility :	0.00000886 mg/ml ; 0.0000000246 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.94
Solubility :	0.0000000415 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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