1-Cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Introduction

CAS No. :	1175275-00-9	MDL No. :	MFCD16659787
Formula :	C15H25BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCTWBVYTYXBCRR-UHFFFAOYSA-N
M.W :	276.18	Pubchem ID :	57345810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.89
TPSA :	36.28 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 :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0977 mg/ml ; 0.000354 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.122 mg/ml ; 0.000443 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0994 mg/ml ; 0.00036 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.34

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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