5,11-Dimethyl-6H-pyrido[4,3-b]carbazole hydrochloride

Introduction

CAS No. :	5081-48-1	MDL No. :	MFCD00050600
Formula :	C17H15ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSBNVARERCGCEF-UHFFFAOYSA-N
M.W :	282.77	Pubchem ID :	169532
Synonyms :	NSC 71795 hydrochloride;Ellipticine hydrochloride;PZE	Chemical Name :	5,11-Dimethyl-6H-pyrido[4,3-b]carbazole hydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.0
TPSA :	28.68 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 :	Yes
Log Kp (skin permeation) :	-4.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.6
Log Po/w (WLOGP) :	5.29
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.75
Solubility :	0.000503 mg/ml ; 0.00000178 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.96
Solubility :	0.000307 mg/ml ; 0.00000108 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.04
Solubility :	0.0000257 mg/ml ; 0.0000000908 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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