2683-82-1 2,3,7,8,12,13,17,18-Octaethyl-21h,23h-porphine

Introduction

CAS No. :	2683-82-1	MDL No. :	MFCD00009627
Formula :	C36H46N4	Boiling Point :	No data available
Linear Structure Formula :	((C2H5)2C4NCH)4H2	InChI Key :	XFIIGRBIXXECHR-UHFFFAOYSA-N
M.W :	534.78	Pubchem ID :	102311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	183.07
TPSA :	56.3 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 :	No
Log Kp (skin permeation) :	-3.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.61
Log Po/w (XLOGP3) :	8.48
Log Po/w (WLOGP) :	6.71
Log Po/w (MLOGP) :	4.39
Log Po/w (SILICOS-IT) :	11.5
Consensus Log Po/w :	7.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.16
Solubility :	0.00000374 mg/ml ; 0.000000007 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.53
Solubility :	0.000000157 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.82
Solubility :	0.0000000008 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.8

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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