2,7-Bis(piperidin-1-ylsulfonyl)-9H-fluoren-9-one oxime

Introduction

CAS No. :	300802-28-2	MDL No. :	MFCD00323348
Formula :	C23H27N3O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYZXEEIUKQGUHB-UHFFFAOYSA-N
M.W :	489.61	Pubchem ID :	654092
Synonyms :	CA3	Chemical Name :	2,7-Bis(piperidin-1-ylsulfonyl)-9H-fluoren-9-one oxime

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	133.34
TPSA :	124.11 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	4.64
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00537 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.58
Solubility :	0.00128 mg/ml ; 0.00000262 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000818 mg/ml ; 0.00000167 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.76

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P270-P264-P308+P311-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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