Guanylthiourea

Introduction

CAS No. :	2114-02-5	MDL No. :	MFCD00014472
Formula :	C2H6N4S	Boiling Point :	-
Linear Structure Formula :	H2NC(NH)NHC(S)NH2	InChI Key :	OKGXJRGLYVRVNE-UHFFFAOYSA-N
M.W :	118.16	Pubchem ID :	2724563
Synonyms :		Chemical Name :	Guanylthiourea

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	4.0
Molar Refractivity :	31.33
TPSA :	120.01 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) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.09
Log Po/w (XLOGP3) :	-1.13
Log Po/w (WLOGP) :	-1.29
Log Po/w (MLOGP) :	-1.51
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.27
Solubility :	221.0 mg/ml ; 1.87 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.9
Solubility :	14.9 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.59
Solubility :	462.0 mg/ml ; 3.91 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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