Dimethyldioctadecylammonium chloride

Introduction

CAS No. :	107-64-2	MDL No. :	MFCD00055540
Formula :	C38H80ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REZZEXDLIUJMMS-UHFFFAOYSA-M
M.W :	586.50	Pubchem ID :	7879
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	34
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	193.01
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	12.95
Log Po/w (WLOGP) :	10.59
Log Po/w (MLOGP) :	5.41
Log Po/w (SILICOS-IT) :	14.44
Consensus Log Po/w :	9.11

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.39
Solubility :	0.000000238 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (Ali) :	-12.99
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.01
Solubility :	0.0 mg/ml ; 9.84e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.9

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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