2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole

Introduction

CAS No. :	16502-01-5	MDL No. :
Formula :	C11H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFTOTSJVQRFXOF-UHFFFAOYSA-N
M.W :	172.23	Pubchem ID :	107838
Synonyms :		Chemical Name :	2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.64
TPSA :	27.82 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 :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.754 mg/ml ; 0.00438 mol/l
Class :	Soluble
Log S (Ali) :	-1.68
Solubility :	3.59 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0119 mg/ml ; 0.0000692 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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