3-(((2-Guanidinothiazol-4-yl)methyl)thio)-N-sulfamoylpropanimidamide

Introduction

CAS No. :	76824-35-6	MDL No. :	MFCD00079297
Formula :	C8H15N7O2S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	337.44	Pubchem ID :	-
Synonyms :	MK-208;YM-11170;Famotidine, Famotidine Hydrochloride, MK-208, Pepcid, YM-11170, YM11170, YM 11170, MK 208, MK208	Chemical Name :	3-(((2-Guanidinothiazol-4-yl)methyl)thio)-N-sulfamoylpropanimidamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	82.76
TPSA :	232.75 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-1.16
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	-0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	18.1 mg/ml ; 0.0536 mol/l
Class :	Very soluble
Log S (Ali) :	-4.02
Solubility :	0.0319 mg/ml ; 0.0000947 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	2.77 mg/ml ; 0.0082 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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