tert-Butyl (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl)carbamate

Introduction

CAS No. :	1251732-64-5	MDL No. :	MFCD12032216
Formula :	C17H30BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BQDDQHLYCAQNMX-UHFFFAOYSA-N
M.W :	323.24	Pubchem ID :	66570714
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.7
TPSA :	56.79 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.12 mg/ml ; 0.000372 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0408 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0821 mg/ml ; 0.000254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.61

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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