(S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-3-(1-(2-methylbutanoyl)piperidin-4-yl)urea

Introduction

CAS No. :	1809885-32-2	MDL No. :	MFCD32667032
Formula :	C18H23F4N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHRXHTKENPCGSZ-NSHDSACASA-N
M.W :	405.39	Pubchem ID :	91933845
Synonyms :	BPN-19186	Chemical Name :	(S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-3-(1-(2-methylbutanoyl)piperidin-4-yl)urea

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.75
TPSA :	70.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	3.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0242 mg/ml ; 0.0000597 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00595 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.00462 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.58

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P321-P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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