4-Chloro-3-iodopyridin-2-amine

Introduction

CAS No. :	417721-69-8	MDL No. :	MFCD08741521
Formula :	C5H4ClIN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWMULFKDCVPGNF-UHFFFAOYSA-N
M.W :	254.46	Pubchem ID :	22936596
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.37
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.236 mg/ml ; 0.000928 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.55 mg/ml ; 0.00609 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.148 mg/ml ; 0.000581 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:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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