1,3-Dichloro-2-isothiocyanatobenzene

Introduction

CAS No. :	6590-95-0	MDL No. :	MFCD00041056
Formula :	C7H3Cl2NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUCGVQHNGIQXGD-UHFFFAOYSA-N
M.W :	204.08	Pubchem ID :	123239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.15
TPSA :	44.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	4.58
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	4.4
Log Po/w (SILICOS-IT) :	4.74
Consensus Log Po/w :	3.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.00958 mg/ml ; 0.000047 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00118 mg/ml ; 0.00000579 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.03 mg/ml ; 0.000147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P405-P501	UN#:	2923
Hazard Statements:	H302-H312-H314-H331	Packing Group:	Ⅲ
GHS Pictogram:

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