Cyclopropyl(4-nitrophenyl)sulfane

Introduction

CAS No. :	851008-48-5	MDL No. :	MFCD27929843
Formula :	C9H9NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UELKGKJGKADBOY-UHFFFAOYSA-N
M.W :	195.24	Pubchem ID :	59252683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.48
TPSA :	71.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.209 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0209 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.629 mg/ml ; 0.00322 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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