5,11-Dihydroindolo[3,2-b]carbazole-6-carbaldehyde

Introduction

CAS No. :	172922-91-7	MDL No. :	MFCD09879259
Formula :	C19H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUDXFBWDXVNRKF-UHFFFAOYSA-N
M.W :	284.31	Pubchem ID :	1863
Synonyms :	6-Formylindolo[3,2-b]carbazole	Chemical Name :	5,11-Dihydroindolo[3,2-b]carbazole-6-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.55
TPSA :	48.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	4.31
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	5.28
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00338 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.00256 mg/ml ; 0.00000901 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.46
Solubility :	0.00000975 mg/ml ; 0.0000000343 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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