N-[5-Bromomethyl-4-(4-fluorophenyl)-6-isopropylpyrimidine-2-yl]-N-methylmethane sulfonamide

Introduction

CAS No. :	799842-07-2	MDL No. :	MFCD08694308
Formula :	C16H19BrFN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHEVHIWIKJRWDB-UHFFFAOYSA-N
M.W :	416.31	Pubchem ID :	16638881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.01
TPSA :	71.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	5.05
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0145 mg/ml ; 0.0000348 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.34
Solubility :	0.0189 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.47
Solubility :	0.00014 mg/ml ; 0.000000337 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H302-H335-H314	Packing Group:	Ⅱ
GHS Pictogram:

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