1,3,5,8-Tetramethyl-2,4-divinylporphine-6,7-dipropionic acid ferrichloride

Introduction

CAS No. :	16009-13-5	MDL No. :	MFCD00010726
Formula :	C34H32ClFeN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTIJJDXEELBZFS-UHFFFAOYSA-K
M.W :	651.94	Pubchem ID :	455658
Synonyms :	Hemin chloride;protohemin;Chloro(protoporphyrinato)iron(III), Chlorohemin, Chloroprotoporphyrin IX iron(III), Ferriprotoporphyrin IX chloride, Hemin(chloride)	Chemical Name :	1,3,5,8-Tetramethyl-2,4-divinylporphine-6,7-dipropionic acid ferrichloride

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	166.81
TPSA :	106.9 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) :	-4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.18
Log Po/w (WLOGP) :	-3.65
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.88

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-8.84
Solubility :	0.000000934 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.28
Solubility :	0.0000000339 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.018 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.58

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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