2,5-Dibromo-3,4-dinitrothiophene

Introduction

CAS No. :	52431-30-8	MDL No. :	MFCD00015537
Formula :	C4Br2N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHGHPBPARMANQD-UHFFFAOYSA-N
M.W :	331.93	Pubchem ID :	257024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.36
TPSA :	119.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.76
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0243 mg/ml ; 0.0000731 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.5
Solubility :	0.00104 mg/ml ; 0.00000314 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	2.62 mg/ml ; 0.00789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.11

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P501-P270-P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	1325
Hazard Statements:	H302-H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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