N-[4-(2-tert-Butylphenylsulfonyl)phenyl]-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide

Introduction

CAS No. :	877877-35-5	MDL No. :	MFCD17010275
Formula :	C33H35NO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQAPVTKIEGUPRN-UHFFFAOYSA-N
M.W :	573.70	Pubchem ID :	11455910
Synonyms :		Chemical Name :	N-[4-(2-tert-Butylphenylsulfonyl)phenyl]-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.24
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	161.97
TPSA :	132.31 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.25
Log Po/w (XLOGP3) :	7.76
Log Po/w (WLOGP) :	7.79
Log Po/w (MLOGP) :	4.75
Log Po/w (SILICOS-IT) :	6.16
Consensus Log Po/w :	6.14

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	2.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.12
Solubility :	0.0000043 mg/ml ; 0.0000000075 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.38
Solubility :	0.0000000238 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.32
Solubility :	0.0000000275 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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