244633-31-6 Pentafluorophenyl 4-Nitrobenzenesulfonate

Introduction

CAS No. :	244633-31-6	MDL No. :	MFCD05975120
Formula :	C12H4F5NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQKVZFMQPLLPMR-UHFFFAOYSA-N
M.W :	369.22	Pubchem ID :	2783096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.35
TPSA :	97.57 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	6.24
Log Po/w (MLOGP) :	3.99
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	3.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0167 mg/ml ; 0.0000451 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.08
Solubility :	0.0031 mg/ml ; 0.00000839 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00184 mg/ml ; 0.00000498 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

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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