16-Bromohexadecanoic acid

Introduction

CAS No. :	2536-35-8	MDL No. :	MFCD00040779
Formula :	C16H31BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFNCOYVEMJYEED-UHFFFAOYSA-N
M.W :	335.32	Pubchem ID :	620397
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	15
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.67
TPSA :	37.3 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) :	-3.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.84
Log Po/w (XLOGP3) :	7.05
Log Po/w (WLOGP) :	5.93
Log Po/w (MLOGP) :	4.56
Log Po/w (SILICOS-IT) :	5.85
Consensus Log Po/w :	5.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00143 mg/ml ; 0.00000426 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.65
Solubility :	0.0000075 mg/ml ; 0.0000000224 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.15
Solubility :	0.000238 mg/ml ; 0.000000711 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H315	Packing Group:	N/A
GHS Pictogram:

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