42823-46-1 4-Guanidinobenzoic acid hydrochloride

Introduction

CAS No. :	42823-46-1	MDL No. :	MFCD00040587
Formula :	C8H10ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YETFLAUJROGBMC-UHFFFAOYSA-N
M.W :	215.64	Pubchem ID :	3084875
Synonyms :		Chemical Name :	4-Guanidinobenzoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	53.88
TPSA :	101.7 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	-2.59
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	-0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.23 mg/ml ; 0.0057 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.156 mg/ml ; 0.000725 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	15.4 mg/ml ; 0.0716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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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