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

Introduction

CAS No. :	3790-45-2	MDL No. :	MFCD00551306
Formula :	C17H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INERHEQVAVQJBO-UHFFFAOYSA-N
M.W :	248.32	Pubchem ID :	198967
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.18
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.13
TPSA :	27.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0312 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0911 mg/ml ; 0.000367 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.46
Solubility :	0.0000867 mg/ml ; 0.000000349 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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