tert-Butyl (tert-butoxycarbonyl)(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)carba

Introduction

CAS No. :	1190423-36-9	MDL No. :	MFCD12913985
Formula :	C20H32BN3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJJXYKAZGIJVQP-UHFFFAOYSA-N
M.W :	421.30	Pubchem ID :	11977092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.01
TPSA :	74.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	4.66
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.1
Solubility :	0.00336 mg/ml ; 0.00000801 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.11
Solubility :	0.000323 mg/ml ; 0.000000771 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00385 mg/ml ; 0.00000918 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.95

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

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