4316-94-3|6-Chloro-5-nitropyrimidin-4-amine

Introduction

CAS No. :	4316-94-3	MDL No. :	MFCD00127772
Formula :	C4H3ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWLOHIMQWHFSQF-UHFFFAOYSA-N
M.W :	174.55	Pubchem ID :	101229
Synonyms :

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 :	1.0
Molar Refractivity :	40.27
TPSA :	97.62 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	-1.08
Log Po/w (SILICOS-IT) :	-1.07
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.04 mg/ml ; 0.00597 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.113 mg/ml ; 0.000647 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	9.01 mg/ml ; 0.0516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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