1-Chlorooctadecane

Introduction

CAS No. :	3386-33-2	MDL No. :	MFCD00000960
Formula :	C18H37Cl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUQPJRPDRDVQMN-UHFFFAOYSA-N
M.W :	288.94	Pubchem ID :	18815
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	16
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.44
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) :	-0.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.22
Log Po/w (XLOGP3) :	10.11
Log Po/w (WLOGP) :	7.49
Log Po/w (MLOGP) :	6.24
Log Po/w (SILICOS-IT) :	7.66
Consensus Log Po/w :	7.34

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.94
Solubility :	0.0000328 mg/ml ; 0.000000114 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.04
Solubility :	0.0000000262 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.76
Solubility :	0.00000504 mg/ml ; 0.0000000175 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.35

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

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