1,1'-(Butane-1,4-diyl)bis(3-(3-isothiocyanatophenyl)thiourea)

Introduction

CAS No. :	711019-86-2	MDL No. :	MFCD07370141
Formula :	C20H20N6S4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QOHNRGHTJPFMSL-UHFFFAOYSA-N
M.W :	472.67	Pubchem ID :	16078986
Synonyms :		Chemical Name :	1,1'-(Butane-1,4-diyl)bis(3-(3-isothiocyanatophenyl)thiourea)

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	13
Num. H-bond acceptors :	2.0
Num. H-bond donors :	4.0
Molar Refractivity :	139.17
TPSA :	201.2 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) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.32
Log Po/w (XLOGP3) :	6.34
Log Po/w (WLOGP) :	4.83
Log Po/w (MLOGP) :	5.08
Log Po/w (SILICOS-IT) :	8.08
Consensus Log Po/w :	5.73

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.2
Solubility :	0.000296 mg/ml ; 0.000000627 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.36
Solubility :	0.0000000209 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.29
Solubility :	0.0000242 mg/ml ; 0.0000000513 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.39

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P284-P301+P310+P330-P302+P352+P312-P304+P340+P312-P342+P311	UN#:	2811
Hazard Statements:	H301-H312+H332-H315-H319-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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