5-Nitropyrimidine-2,4-diamine

Introduction

CAS No. :	18620-73-0	MDL No. :	MFCD00056035
Formula :	C4H5N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUWYIIVPLIJDMQ-UHFFFAOYSA-N
M.W :	155.12	Pubchem ID :	275293
Synonyms :		Chemical Name :	5-Nitropyrimidine-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.66
TPSA :	123.64 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.27
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	-2.28
Log Po/w (SILICOS-IT) :	-2.43
Consensus Log Po/w :	-1.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	13.2 mg/ml ; 0.0851 mol/l
Class :	Very soluble
Log S (Ali) :	-2.03
Solubility :	1.44 mg/ml ; 0.00926 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	77.6 mg/ml ; 0.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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