9H-Pyrido[3,4-b]indole

Introduction

CAS No. :	244-63-3	MDL No. :	MFCD00004956
Formula :	C11H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIFRHYZBTHREPW-UHFFFAOYSA-N
M.W :	168.19	Pubchem ID :	64961
Synonyms :	Norharman;β-Carboline;NSC 84417;2,9-Diazafluorene;2-Azacarbazole	Chemical Name :	9H-Pyrido[3,4-b]indole

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.6
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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0404 mg/ml ; 0.00024 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0606 mg/ml ; 0.000361 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00443 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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