373596-08-8 6,13-Bis((triisopropylsilyl)ethynyl)pentacene

Introduction

CAS No. :	373596-08-8	MDL No. :	MFCD15143658
Formula :	C44H54Si2	Boiling Point :	-
Linear Structure Formula :	C22H12(C2Si(CH(CH3)2)3)2	InChI Key :	FMZQNTNMBORAJM-UHFFFAOYSA-N
M.W :	639.07	Pubchem ID :	15530606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.41
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	214.6
TPSA :	0.0 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) :	1.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.82
Log Po/w (XLOGP3) :	16.08
Log Po/w (WLOGP) :	13.6
Log Po/w (MLOGP) :	9.74
Log Po/w (SILICOS-IT) :	10.64
Consensus Log Po/w :	11.38

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-13.89
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-16.24
Solubility :	0.0 mg/ml ; 5.79e-17 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.05
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.6

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

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