(R)-2-((5-Chloro-4-iodopyridin-2-yl)amino)propan-1-ol

Introduction

CAS No. :	1799412-23-9	MDL No. :	MFCD25459280
Formula :	C8H10ClIN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CEDNQGKJSNBQPS-RXMQYKEDSA-N
M.W :	312.54	Pubchem ID :	91800313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.05
TPSA :	45.15 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.154 mg/ml ; 0.000493 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.516 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0402 mg/ml ; 0.000129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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