(1S,3R)-Methyl 2-(2-chloroacetyl)-1-(4-(methoxycarbonyl)phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]i

Introduction

CAS No. :	1219810-16-8	MDL No. :	MFCD30187526
Formula :	C23H21ClN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXJZRSRTYPUYRW-NQIIRXRSSA-N
M.W :	440.88	Pubchem ID :	1750826
Synonyms :	(1S,3R)-RSL3	Chemical Name :	(1S,3R)-Methyl 2-(2-chloroacetyl)-1-(4-(methoxycarbonyl)phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.01
TPSA :	88.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.0088 mg/ml ; 0.00002 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.09
Solubility :	0.00361 mg/ml ; 0.00000818 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.51
Solubility :	0.000136 mg/ml ; 0.000000308 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.89

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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