1-Phenylguanidine xcarbonate

Introduction

CAS No. :	14018-90-7	MDL No. :	MFCD03427114
Formula :	C8H11N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XDSYAIICRRZSJX-UHFFFAOYSA-N
M.W :	197.19	Pubchem ID :	16217093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	5.0
Molar Refractivity :	52.7
TPSA :	119.43 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.54 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (Ali) :	-2.88
Solubility :	0.261 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.39 mg/ml ; 0.00706 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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

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