tert-Butyl 3,4-dihydro-1H-pyrido[3,4-b]indole-2(9H)-carboxylate

Introduction

CAS No. :	168824-94-0	MDL No. :	MFCD09029520
Formula :	C16H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GFJCZDJPSXKGSF-UHFFFAOYSA-N
M.W :	272.34	Pubchem ID :	18377349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.48
TPSA :	45.33 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 :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.102 mg/ml ; 0.000374 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.106 mg/ml ; 0.00039 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0122 mg/ml ; 0.0000448 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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