5-Bromo-5'-phenyl-3'H-spiro[indoline-3,2'-[1,3,4]thiadiazol]-2-one

Introduction

CAS No. :	297180-15-5	MDL No. :	MFCD00770315
Formula :	C15H10BrN3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRBYYBWDUNSVAW-UHFFFAOYSA-N
M.W :	360.23	Pubchem ID :	3136622
Synonyms :		Chemical Name :	5-Bromo-5'-phenyl-3'H-spiro[indoline-3,2'-[1,3,4]thiadiazol]-2-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.82
TPSA :	78.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.77
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00564 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00275 mg/ml ; 0.00000762 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.67
Solubility :	0.0000775 mg/ml ; 0.000000215 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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