9-(Heptadecan-9-yl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

Introduction

CAS No. :	958261-51-3	MDL No. :	MFCD16621134
Formula :	C41H65B2NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XMKFCPVHTTWWCK-UHFFFAOYSA-N
M.W :	657.58	Pubchem ID :	51341870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	48
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.71
Num. rotatable bonds :	17
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	210.57
TPSA :	41.85 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.2
Log Po/w (WLOGP) :	10.44
Log Po/w (MLOGP) :	5.36
Log Po/w (SILICOS-IT) :	9.35
Consensus Log Po/w :	7.67

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.31
Solubility :	0.0000000032 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-14.13
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.44
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.84

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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