1-Methylguanidine hydrochloride

Introduction

CAS No. :	21770-81-0	MDL No. :	MFCD00012576
Formula :	C2H8ClN3	Boiling Point :	-
Linear Structure Formula :	CH3NHC(NH)NH2·HCl	InChI Key :	VJQCNCOGZPSOQZ-UHFFFAOYSA-N
M.W :	109.56	Pubchem ID :	146724
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	27.79
TPSA :	61.9 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	-1.09
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	47.3 mg/ml ; 0.431 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	21.6 mg/ml ; 0.197 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.08
Solubility :	133.0 mg/ml ; 1.21 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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