O-Phenyl carbonochloridothioate

Introduction

CAS No. :	1005-56-7	MDL No. :	MFCD00004920
Formula :	C7H5ClOS	Boiling Point :	-
Linear Structure Formula :	ClC(S)OC6H5	InChI Key :	KOSYAAIZOGNATQ-UHFFFAOYSA-N
M.W :	172.63	Pubchem ID :	70498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.52
TPSA :	41.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.0826 mg/ml ; 0.000478 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.023 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.217 mg/ml ; 0.00126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501	UN#:	3265
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

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