2,2'-Biquinoline

Introduction

CAS No. :	119-91-5	MDL No. :	MFCD00006740
Formula :	C18H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WPTCSQBWLUUYDV-UHFFFAOYSA-N
M.W :	256.30	Pubchem ID :	8412
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.48
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	4.31
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00389 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.57
Solubility :	0.00698 mg/ml ; 0.0000272 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.52
Solubility :	0.00000767 mg/ml ; 0.0000000299 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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