5-Iodopyrimidine-2,4-diamine

Introduction

CAS No. :	157924-46-4	MDL No. :	MFCD22570516
Formula :	C4H5IN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJQHTXXLHUXGRW-UHFFFAOYSA-N
M.W :	236.01	Pubchem ID :	16110335
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 :	43.56
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) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.99 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	10.5 mg/ml ; 0.0445 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	3.03 mg/ml ; 0.0128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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

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