4-Amino-2-chloro-5-iodopyrimidine

Introduction

CAS No. :	597551-56-9	MDL No. :	MFCD08460375
Formula :	C4H3ClIN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RAMOUFDZSBRIGR-UHFFFAOYSA-N
M.W :	255.44	Pubchem ID :	45036936
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 :	1.0
Molar Refractivity :	44.16
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.367 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.75 mg/ml ; 0.00685 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.349 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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