4-(Diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride

Introduction

CAS No. :	1508-65-2	MDL No. :	MFCD00072150
Formula :	C22H32ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWIJYDAEGSIQPZ-UHFFFAOYSA-N
M.W :	393.95	Pubchem ID :	91505
Synonyms :	Oxybutynin hydrochloride;Oxybutynin (hydrochloride);MJ4309-1	Chemical Name :	4-(Diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.75
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.00346 mg/ml ; 0.00000878 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000678 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00677 mg/ml ; 0.0000172 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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