(4-Methylpiperazin-1-yl)(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone

Introduction

CAS No. :	832114-06-4	MDL No. :	MFCD05863914
Formula :	C18H27BN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TXCDVBDHDQAWLR-UHFFFAOYSA-N
M.W :	330.23	Pubchem ID :	2760030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.85
TPSA :	42.01 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 :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.187 mg/ml ; 0.000565 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.666 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.027 mg/ml ; 0.0000818 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

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

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