Methyl 4-carbamimidoylbenzoate acetate

Introduction

CAS No. :	1172889-96-1	MDL No. :	MFCD08166275
Formula :	C11H14N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUVVLNOOAWJSEQ-UHFFFAOYSA-N
M.W :	238.24	Pubchem ID :	42614174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.49
TPSA :	113.47 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	3.16 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (Ali) :	-2.75
Solubility :	0.42 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.48 mg/ml ; 0.00622 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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

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