5H-Pyrido[3,2-b]indole

Introduction

CAS No. :	245-08-9	MDL No. :	MFCD13178683
Formula :	C11H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSBVOLBUJPCPFH-UHFFFAOYSA-N
M.W :	168.19	Pubchem ID :	6451402
Synonyms :

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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.123 mg/ml ; 0.000733 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.382 mg/ml ; 0.00227 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 :	1.42

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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