(4-Chloro-5-fluoropyridin-2-yl)methanol

Introduction

CAS No. :	113209-90-8	MDL No. :	MFCD09953777
Formula :	C6H5ClFNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VYGKQYHESCOCGJ-UHFFFAOYSA-N
M.W :	161.56	Pubchem ID :	19791208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.33
TPSA :	33.12 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.38 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	16.0 mg/ml ; 0.099 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.295 mg/ml ; 0.00182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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

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