N-(2-CArboxy-4,5-dichlorobenzoyl)-(-)-10,2-camphorsultam

Introduction

CAS No. :	193202-37-8	MDL No. :	MFCD04117914
Formula :	C18H19Cl2NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFABDSDXSYNRJG-UHFFFAOYSA-N
M.W :	432.32	Pubchem ID :	44630218
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.79
TPSA :	100.13 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	3.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00464 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.74
Solubility :	0.000782 mg/ml ; 0.00000181 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.0107 mg/ml ; 0.0000247 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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