4,4-Dimethyl-3-thiosemicarbazide

Introduction

CAS No. :	6926-58-5	MDL No. :	MFCD00041308
Formula :	C3H9N3S	Boiling Point :	-
Linear Structure Formula :	(CH3)2NC(S)NHNH2	InChI Key :	FCPHVJQWZFNNKD-UHFFFAOYSA-N
M.W :	119.19	Pubchem ID :	2733700
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.73
TPSA :	73.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.26
Solubility :	65.8 mg/ml ; 0.552 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	19.7 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.21
Solubility :	195.0 mg/ml ; 1.64 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P301+P310-P304+P340-P311-P330-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301+H331	Packing Group:	Ⅲ
GHS Pictogram:

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