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

Introduction

CAS No. :	125664-95-1	MDL No. :	MFCD00269689
Formula :	C13H21NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEMOGQYNLSWGPL-GIPNMCIBSA-N
M.W :	271.38	Pubchem ID :	11000169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.72
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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.634 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.33 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.12 mg/ml ; 0.00413 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.81

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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