[1,1'-Biphenyl]-4,4'-dicarbaldehyde

Introduction

CAS No. :	66-98-8	MDL No. :	MFCD00016714
Formula :	C14H10O2	Boiling Point :	No data available
Linear Structure Formula :	CHOC6H4C6H4CHO	InChI Key :	FEHLIYXNTWAEBQ-UHFFFAOYSA-N
M.W :	210.23	Pubchem ID :	6200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.65
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.624 mg/ml ; 0.00297 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	2.31 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.0032 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

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

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