(6-Chloro-5-iodopyridin-3-yl)methanol

Introduction

CAS No. :	1360938-13-1	MDL No. :	MFCD28977834
Formula :	C6H5ClINO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGCSOXVYLVIJLZ-UHFFFAOYSA-N
M.W :	269.47	Pubchem ID :	91844429
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.09
TPSA :	33.12 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.352 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	3.5 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.102 mg/ml ; 0.000379 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

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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