2-Cyanopropan-2-yl dodecyl carbonotrithioate

Introduction

CAS No. :	870196-83-1	MDL No. :	MFCD11973800
Formula :	C17H31NS3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QSVOWVXHKOQYIP-UHFFFAOYSA-N
M.W :	345.63	Pubchem ID :	71310910
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	14
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.59
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) :	-2.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.56
Log Po/w (XLOGP3) :	8.16
Log Po/w (WLOGP) :	6.96
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	7.24
Consensus Log Po/w :	6.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.2
Solubility :	0.000218 mg/ml ; 0.000000631 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.25
Solubility :	0.0000000192 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.000374 mg/ml ; 0.00000108 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.03

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

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