9,10,12,13-Tetrabromooctadecanoic acid

Introduction

CAS No. :	1794-89-4	MDL No. :	MFCD00021796
Formula :	C18H32Br4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HTORNZPNCYXGMR-UHFFFAOYSA-N
M.W :	600.06	Pubchem ID :	98942
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	16
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	121.89
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.7
Log Po/w (XLOGP3) :	8.42
Log Po/w (WLOGP) :	7.83
Log Po/w (MLOGP) :	6.0
Log Po/w (SILICOS-IT) :	7.83
Consensus Log Po/w :	6.96

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.81
Solubility :	0.00000932 mg/ml ; 0.0000000155 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.07
Solubility :	0.000000508 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.8
Solubility :	0.00000955 mg/ml ; 0.0000000159 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.7

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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