187164-19-8 (R,E)-2-(4-(2,4-Dichlorophenyl)-1,3-dithiolan-2-ylidene)-2-(1H-imidazol-1-yl)acetonitril

Introduction

CAS No. :	187164-19-8	MDL No. :	MFCD00953915
Formula :	C14H9Cl2N3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTAOBBFIOAEMLL-REQDGWNSSA-N
M.W :	354.28	Pubchem ID :	3003141
Synonyms :	NND 502	Chemical Name :	(R,E)-2-(4-(2,4-Dichlorophenyl)-1,3-dithiolan-2-ylidene)-2-(1H-imidazol-1-yl)acetonitrile

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.36
TPSA :	92.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.79
Solubility :	0.0057 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.000875 mg/ml ; 0.00000247 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00313 mg/ml ; 0.00000883 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.65

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

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