143-15-7 1-Bromododecane

Introduction

CAS No. :	143-15-7	MDL No. :	MFCD00000225
Formula :	C12H25Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PBLNBZIONSLZBU-UHFFFAOYSA-N
M.W :	249.23	Pubchem ID :	8919
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.67
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.97
Log Po/w (XLOGP3) :	7.06
Log Po/w (WLOGP) :	5.3
Log Po/w (MLOGP) :	4.89
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	5.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.17
Solubility :	0.00167 mg/ml ; 0.00000671 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.88
Solubility :	0.0000331 mg/ml ; 0.000000133 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.00066 mg/ml ; 0.00000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.76

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

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