(4aS,9bR)-Ethyl 6-bromo-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indole-2(9bH)-carboxylate

Introduction

CAS No. :	1059630-08-8	MDL No. :	MFCD29923604
Formula :	C14H17BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKRFDXKYULKKPS-JQWIXIFHSA-N
M.W :	325.20	Pubchem ID :	59317960
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.45
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.063 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.123 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0314 mg/ml ; 0.0000966 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

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

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