2-(Benzylsulfonyl)-1-(1H-indol-3-yl)-1,2-dihydroisoquinoline

Introduction

CAS No. :	313526-24-8	MDL No. :	MFCD00991660
Formula :	C24H20N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCOHEPDJLXZVBZ-UHFFFAOYSA-N
M.W :	400.49	Pubchem ID :	4664423
Synonyms :		Chemical Name :	2-(Benzylsulfonyl)-1-(1H-indol-3-yl)-1,2-dihydroisoquinoline

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.8
TPSA :	61.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	4.46
Log Po/w (WLOGP) :	5.19
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.4
Solubility :	0.00158 mg/ml ; 0.00000394 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.47
Solubility :	0.00135 mg/ml ; 0.00000337 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.04
Solubility :	0.00000369 mg/ml ; 0.0000000092 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.06

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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