Ethyl 6-chloro-2,4-dimethylnicotinate

Introduction

CAS No. :	54453-94-0	MDL No. :	MFCD22418372
Formula :	C10H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSAOHRAUUCSNRU-UHFFFAOYSA-N
M.W :	213.66	Pubchem ID :	71721008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.27
TPSA :	39.19 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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.191 mg/ml ; 0.000896 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.112 mg/ml ; 0.000525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0267 mg/ml ; 0.000125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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