2-Iodopyrimidin-5-amine

Introduction

CAS No. :	1378847-85-8	MDL No. :	MFCD07778609
Formula :	C4H4IN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PKJDAOPRLFQCBK-UHFFFAOYSA-N
M.W :	221.00	Pubchem ID :	89914169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.15
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	0.66

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 :	2.8 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	30.7 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.24 mg/ml ; 0.00561 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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