2-Chloropyrimidine-4,5-diamine

Introduction

CAS No. :	14631-08-4	MDL No. :	MFCD00047355
Formula :	C4H5ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDUJVEOOSNUDDW-UHFFFAOYSA-N
M.W :	144.56	Pubchem ID :	84565
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.85
TPSA :	77.82 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	6.95 mg/ml ; 0.0481 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	6.75 mg/ml ; 0.0467 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	4.3 mg/ml ; 0.0297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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

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