N-(Cyclohexylcarbamoyl)-4-(2-(7-methoxy-4,4-dimethyl-1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl)ethyl

Introduction

CAS No. :	33342-05-1	MDL No. :	MFCD00631870
Formula :	C27H33N3O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLJFMFZYVVLQKT-UHFFFAOYSA-N
M.W :	527.63	Pubchem ID :	91610
Synonyms :	AR-DF 26	Chemical Name :	N-(Cyclohexylcarbamoyl)-4-(2-(7-methoxy-4,4-dimethyl-1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	142.6
TPSA :	130.26 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	4.63
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	3.46

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.67
Solubility :	0.00112 mg/ml ; 0.00000212 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.09
Solubility :	0.0000428 mg/ml ; 0.0000000811 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.76
Solubility :	0.00000913 mg/ml ; 0.0000000173 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.83

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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