Benzo[h]quinoline-2-carbaldehyde

Introduction

CAS No. :	904886-12-0	MDL No. :	MFCD06824170
Formula :	C14H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OBDYPKKCCHZQDQ-UHFFFAOYSA-N
M.W :	207.23	Pubchem ID :	15148223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.64
TPSA :	29.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0371 mg/ml ; 0.000179 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0594 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.000967 mg/ml ; 0.00000467 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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

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