4,7-Dibromo-5,6-bis(dodecyloxy)benzo[c][1,2,5]thiadiazole

Introduction

CAS No. :	1313876-00-4	MDL No. :	MFCD27923049
Formula :	C30H50Br2N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DVDXEQCMUYXONV-UHFFFAOYSA-N
M.W :	662.60	Pubchem ID :	71143603
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.8
Num. rotatable bonds :	24
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	171.55
TPSA :	72.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.72
Log Po/w (XLOGP3) :	14.28
Log Po/w (WLOGP) :	11.82
Log Po/w (MLOGP) :	6.46
Log Po/w (SILICOS-IT) :	12.73
Consensus Log Po/w :	10.6

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.54
Solubility :	0.0000000019 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.89
Solubility :	0.0 mg/ml ; 1.28e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.07
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.74

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

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