116971-11-0 2,5-Dibromo-3-hexylthiophene

Introduction

CAS No. :	116971-11-0	MDL No. :	MFCD00274313
Formula :	C10H14Br2S	Boiling Point :	-
Linear Structure Formula :	(C4HBr2S)(CH2)5CH3	InChI Key :	NSYFIAVPXHGRSH-UHFFFAOYSA-N
M.W :	326.09	Pubchem ID :	3936632
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.72
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	6.62
Log Po/w (WLOGP) :	5.4
Log Po/w (MLOGP) :	4.6
Log Po/w (SILICOS-IT) :	6.0
Consensus Log Po/w :	5.23

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.99
Solubility :	0.000336 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.01
Solubility :	0.0000316 mg/ml ; 0.0000000969 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000571 mg/ml ; 0.00000175 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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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