(S)-2-(Butylsulfonamido)-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid hydrochloride hydrate

Introduction

CAS No. :	150915-40-5	MDL No. :	MFCD07368623
Formula :	C22H39ClN2O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWAAPJPFZPHHBC-FGJQBABTSA-N
M.W :	495.07	Pubchem ID :	60946
Synonyms :	L700462 hydrochloride monohydrate;MK383 hydrochloride monohydrate;Tirofiban (hydrochloride hydrate);MK-383 Hydrochloride;Tirofiban Hydrochloride	Chemical Name :	(S)-2-(Butylsulfonamido)-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid hydrochloride hydrate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	14
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	133.35
TPSA :	122.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	-1.16
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.29 mg/ml ; 0.000585 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.056 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.26
Solubility :	0.000275 mg/ml ; 0.000000555 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.34

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

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