N-(5-((Diphenylphosphoryl)methyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfo

Introduction

CAS No. :	289042-10-0	MDL No. :	MFCD09839448
Formula :	C28H29FN3O3PS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CVRDGWDBQZPJJI-UHFFFAOYSA-N
M.W :	537.59	Pubchem ID :	9937035
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.21
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	148.84
TPSA :	98.42 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	4.68
Log Po/w (WLOGP) :	6.67
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	4.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.07
Solubility :	0.000454 mg/ml ; 0.000000844 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.47
Solubility :	0.00018 mg/ml ; 0.000000335 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.54
Solubility :	0.0000000155 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.47

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

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