1-Chloro-5H-pyrido[4,3-b]indole-4-carboxamide

Introduction

CAS No. :	938465-52-2	MDL No. :	MFCD18803692
Formula :	C12H8ClN3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VQNXPJGYVJPVIX-UHFFFAOYSA-N
M.W :	245.66	Pubchem ID :	59198457
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.7
TPSA :	71.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.149 mg/ml ; 0.000606 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.126 mg/ml ; 0.000514 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00391 mg/ml ; 0.0000159 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

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