tert-Butyl 3-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)methyl)azetidine-1-ca

Introduction

CAS No. :	877399-31-0	MDL No. :	MFCD18383284
Formula :	C18H30BN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOHIZYSNAUZWCR-UHFFFAOYSA-N
M.W :	363.26	Pubchem ID :	59599447
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.78
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.83
TPSA :	65.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.262 mg/ml ; 0.00072 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.301 mg/ml ; 0.000829 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.229 mg/ml ; 0.00063 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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