Cyanomethyl dodecyl carbonotrithioate

Introduction

CAS No. :	796045-97-1	MDL No. :	MFCD11045090
Formula :	C15H27NS3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	URUIKGRSOJEVQG-UHFFFAOYSA-N
M.W :	317.58	Pubchem ID :	24745688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	14
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.94
TPSA :	106.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.24
Log Po/w (XLOGP3) :	7.57
Log Po/w (WLOGP) :	6.18
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	6.7
Consensus Log Po/w :	5.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.65
Solubility :	0.000704 mg/ml ; 0.00000222 mol/l
Class :	Moderately soluble
Log S (Ali) :	-9.64
Solubility :	0.0000000723 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.000865 mg/ml ; 0.00000272 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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