7-Bromobenzo[c][1,2,5]thiadiazole-4-carbaldehyde

Introduction

CAS No. :	1071224-34-4	MDL No. :	MFCD23704428
Formula :	C7H3BrN2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPDPNJVAWKCZEH-UHFFFAOYSA-N
M.W :	243.08	Pubchem ID :	58497962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.5
TPSA :	71.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.209 mg/ml ; 0.000862 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.208 mg/ml ; 0.000856 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0957 mg/ml ; 0.000394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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