16-Bromohexadecan-1-ol

Introduction

CAS No. :	59101-28-9	MDL No. :	MFCD01076224
Formula :	C16H33BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GOSQZSJMSMTIFI-UHFFFAOYSA-N
M.W :	321.34	Pubchem ID :	2757013
Synonyms :		Chemical Name :	16-Bromohexadecan-1-ol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	15
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.06
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
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) :	-3.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.56
Log Po/w (XLOGP3) :	6.97
Log Po/w (WLOGP) :	5.84
Log Po/w (MLOGP) :	4.82
Log Po/w (SILICOS-IT) :	6.25
Consensus Log Po/w :	5.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.23
Solubility :	0.00188 mg/ml ; 0.00000584 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.21
Solubility :	0.0000199 mg/ml ; 0.0000000618 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.61
Solubility :	0.0000785 mg/ml ; 0.000000244 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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