Benzo[f]quinoline

Introduction

CAS No. :	85-02-9	MDL No. :	MFCD00022235
Formula :	C13H9N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCAUQPZEWLULFJ-UHFFFAOYSA-N
M.W :	179.22	Pubchem ID :	6796
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.25
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0252 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0745 mg/ml ; 0.000416 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.000757 mg/ml ; 0.00000423 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

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