Dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Introduction

CAS No. :	73257-49-5	MDL No. :	MFCD00619418
Formula :	C17H18ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XBDJVUHXRNRICA-UHFFFAOYSA-N
M.W :	335.78	Pubchem ID :	726133
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.71
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0453 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0152 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.00292 mg/ml ; 0.00000871 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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