(R)-(-)-(2-Methylacryloyl)-2,10-camphorsultam

Introduction

CAS No. :	116195-15-4	MDL No. :	MFCD30530177
Formula :	C14H21NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BALAVPVKVQRBKA-JTNHKYCSSA-N
M.W :	283.39	Pubchem ID :	11098052
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.05
TPSA :	62.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.274 mg/ml ; 0.000967 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.107 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	1.07 mg/ml ; 0.00378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.01

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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