Temanogrel

Introduction

CAS No. :	887936-68-7	MDL No. :	MFCD18206792
Formula :	C24H28N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEOQUKRCASTCFR-UHFFFAOYSA-N
M.W :	436.50	Pubchem ID :	11604525
Synonyms :	APD791

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.33
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	125.94
TPSA :	77.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0661 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.106 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.000114 mg/ml ; 0.000000261 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.33

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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