173731-96-9|4-Guanidino-2-methoxybenzoic acid

Introduction

CAS No. :	173731-96-9	MDL No. :	MFCD17011767
Formula :	C9H11N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYYCWERYJWNAKZ-UHFFFAOYSA-N
M.W :	209.20	Pubchem ID :	17834335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	55.5
TPSA :	108.43 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	18.4 mg/ml ; 0.088 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	4.78 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	4.25 mg/ml ; 0.0203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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

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