112-71-0 1-Bromotetradecane

Introduction

CAS No. :	112-71-0	MDL No. :	MFCD00000228
Formula :	C14H29Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KOFZTCSTGIWCQG-UHFFFAOYSA-N
M.W :	277.28	Pubchem ID :	8208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.28
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) :	-2.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.44
Log Po/w (XLOGP3) :	8.14
Log Po/w (WLOGP) :	6.08
Log Po/w (MLOGP) :	5.4
Log Po/w (SILICOS-IT) :	5.93
Consensus Log Po/w :	6.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.9
Solubility :	0.000353 mg/ml ; 0.00000127 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.0
Solubility :	0.00000279 mg/ml ; 0.00000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000116 mg/ml ; 0.000000417 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.98

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

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