Proadifen hydrochloride

Introduction

CAS No. :	62-68-0	MDL No. :	MFCD00055151
Formula :	C23H32ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	389.96	Pubchem ID :	-
Synonyms :	SKF-525A;U-5446;NSC 170997;SKF 525A (hydrochloride);RP-5171;Proadifen hydrochloride	Chemical Name :	Proadifen hydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.99
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.45
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	4.58
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.29
Solubility :	0.00198 mg/ml ; 0.00000508 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.83
Solubility :	0.000581 mg/ml ; 0.00000149 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.0000113 mg/ml ; 0.000000029 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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