Methyl 4-(N-(tert-butoxycarbonyl)carbamimidoyl)benzoate

Introduction

CAS No. :	135321-84-5	MDL No. :	MFCD20261468
Formula :	C14H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	278.30	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.83
TPSA :	88.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.461 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0435 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0848 mg/ml ; 0.000305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

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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