Cuprous thiocyanate

Introduction

CAS No. :	1111-67-7	MDL No. :	MFCD00010980
Formula :	CCuNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	121.63	Pubchem ID :	-
Synonyms :		Chemical Name :	Cuprous thiocyanate

Physicochemical Properties

Num. heavy atoms :	4
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	12.98
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-26.43
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-1.01
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	-5.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	13.5 mg/ml ; 0.111 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	27.7 mg/ml ; 0.228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.1
Solubility :	153.0 mg/ml ; 1.26 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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