MK-4101

Introduction

CAS No. :	935273-79-3	MDL No. :	N/A
Formula :	C24H24F5N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKJOIWLYDJCTQR-UHFFFAOYSA-N
M.W :	493.47	Pubchem ID :	16222379
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.58
Num. rotatable bonds :	5
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.63
TPSA :	69.63 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	5.02
Log Po/w (WLOGP) :	7.93
Log Po/w (MLOGP) :	5.1
Log Po/w (SILICOS-IT) :	5.87
Consensus Log Po/w :	5.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.07
Solubility :	0.00042 mg/ml ; 0.00000085 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.22
Solubility :	0.000296 mg/ml ; 0.000000599 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.26
Solubility :	0.00000269 mg/ml ; 0.0000000054 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.72

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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