5-(2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate

Introduction

CAS No. :	389574-19-0	MDL No. :	MFCD11867705
Formula :	C20H21ClFNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JALHGCPDPSNJNY-UHFFFAOYSA-N
M.W :	409.90	Pubchem ID :	10158453
Synonyms :	PCR 4099 hydrochloride;Prasugrel hydrochloride	Chemical Name :	5-(2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate hydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	108.78
TPSA :	74.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	5.3
Consensus Log Po/w :	3.44

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 :	0.00358 mg/ml ; 0.00000873 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.69
Solubility :	0.000839 mg/ml ; 0.00000205 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00233 mg/ml ; 0.00000568 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.83

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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