4-Nitrophenyl 4-(pyridin-2-yldisulfanyl)benzyl carbonate

Introduction

CAS No. :	1151989-04-6	MDL No. :	MFCD32214872
Formula :	C19H14N2O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	414.45	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	108.68
TPSA :	144.84 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 :	Yes
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	5.35
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.3
Solubility :	0.00209 mg/ml ; 0.00000505 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.54
Solubility :	0.0000119 mg/ml ; 0.0000000287 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.4
Solubility :	0.000163 mg/ml ; 0.000000394 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.08

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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