14-Bromotetradecan-1-ol

Introduction

CAS No. :	72995-94-9	MDL No. :	MFCD01076225
Formula :	C14H29BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKXZRJZWAYBBAE-UHFFFAOYSA-N
M.W :	293.28	Pubchem ID :	2757182
Synonyms :		Chemical Name :	14-Bromotetradecan-1-ol

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	13
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.44
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.07
Log Po/w (XLOGP3) :	6.07
Log Po/w (WLOGP) :	5.05
Log Po/w (MLOGP) :	4.33
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	4.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00696 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.27
Solubility :	0.000156 mg/ml ; 0.000000531 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.82
Solubility :	0.000448 mg/ml ; 0.00000153 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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