(2R,3R)-2-(2,4-Difluorophenyl)-3-(4-methylenepiperidin-1-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

Introduction

CAS No. :	164650-44-6	MDL No. :
Formula :	C18H22F2N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NFEZZTICAUWDHU-RDTXWAMCSA-N
M.W :	348.39	Pubchem ID :	489181
Synonyms :	KP-103	Chemical Name :	(2R,3R)-2-(2,4-Difluorophenyl)-3-(4-methylenepiperidin-1-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.22
TPSA :	54.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.182 mg/ml ; 0.000524 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.545 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.011 mg/ml ; 0.0000316 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H361	Packing Group:	N/A
GHS Pictogram:

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