cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]

Introduction

CAS No. :	65277-42-1	MDL No. :	MFCD00058579
Formula :	C26H28Cl2N4O4	Boiling Point :	-
Linear Structure Formula :	CH3CON2C4H8C6H4OCH2C3H3O2C6H3Cl2CH2C3H3N2	InChI Key :	-
M.W :	531.43	Pubchem ID :	-
Synonyms :	Ketoconazol;R 41400;Ketoconazole, Nizoral, Kuric, Fungoral, Ketoderm, Xolegel, Extina	Chemical Name :	cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	144.44
TPSA :	69.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	4.34
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.00108 mg/ml ; 0.00000204 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.00166 mg/ml ; 0.00000313 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.2
Solubility :	0.0000337 mg/ml ; 0.0000000634 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.45

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P260-P264-P270-P273-P280-P301+P310+P330-P308+P313-P391-P405-P501	UN#:	2811
Hazard Statements:	H301-H360-H373-H410	Packing Group:	Ⅲ
GHS Pictogram:

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