N-Acetyl-(2R)-bornane-10,2-sultam

Introduction

CAS No. :	141993-16-0	MDL No. :	MFCD00269650
Formula :	C12H19NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	257.35	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.91
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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.25 mg/ml ; 0.00485 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.962 mg/ml ; 0.00374 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.68 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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