N-Hydroxy-2-((1-phenylcyclopropyl)amino)pyrimidine-5-carboxamide

Introduction

CAS No. :	1375465-91-0	MDL No. :	MFCD28347706
Formula :	C14H14N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIIWIMDSZVNYHY-UHFFFAOYSA-N
M.W :	270.29	Pubchem ID :	57381425
Synonyms :		Chemical Name :	N-Hydroxy-2-((1-phenylcyclopropyl)amino)pyrimidine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	72.13
TPSA :	87.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	1.2 mg/ml ; 0.00442 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.72 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.00924 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

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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