3-Phenyl-1-(tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Introduction

CAS No. :	1028092-65-0	MDL No. :	MFCD21602040
Formula :	C20H27BN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NOOWOXIDDJFPBH-UHFFFAOYSA-N
M.W :	354.25	Pubchem ID :	121235340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.6
TPSA :	45.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.012 mg/ml ; 0.0000339 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.33
Solubility :	0.0167 mg/ml ; 0.0000472 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00147 mg/ml ; 0.00000416 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.47

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

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