9-Benzyl-9H-carbazole-3-carbaldehyde

Introduction

CAS No. :	54117-37-2	MDL No. :	MFCD00403522
Formula :	C20H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSNXZYWQXATWRX-UHFFFAOYSA-N
M.W :	285.34	Pubchem ID :	3091534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.05
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.58
TPSA :	22.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	4.66
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	4.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00125 mg/ml ; 0.00000439 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.000987 mg/ml ; 0.00000346 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.0
Solubility :	0.0000286 mg/ml ; 0.0000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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