509074-26-4 4-(5-Methyl-3-phenylisoxazol-4-yl)benzene-1-sulfonyl chloride

Introduction

CAS No. :	509074-26-4	MDL No. :	MFCD26385552
Formula :	C16H12ClNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVKQPOHDVWNXRP-UHFFFAOYSA-N
M.W :	333.79	Pubchem ID :	9880756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.42
TPSA :	68.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	5.33
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00467 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.00199 mg/ml ; 0.00000596 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.17
Solubility :	0.0000225 mg/ml ; 0.0000000673 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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