4-(4-Fluorophenyl)-6-isopropyl-2-[(N-methyl-N-methylsufonyl)amino]pyrimidine-5-yl-methanol

Introduction

CAS No. :	147118-36-3	MDL No. :	MFCD08063917
Formula :	C16H20FN3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSDYDUNHTAYBHV-UHFFFAOYSA-N
M.W :	353.41	Pubchem ID :	9819937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.3
TPSA :	91.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.247 mg/ml ; 0.0007 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.193 mg/ml ; 0.000545 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.1
Solubility :	0.00283 mg/ml ; 0.00000802 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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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