(7S,8S)-3-Carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-21H,23H-po

Introduction

CAS No. :	11006-34-1	MDL No. :	MFCD00012149
Formula :	C34H31CuN4Na3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWDGVJUIHRPKFR-UHFFFAOYSA-I
M.W :	724.15	Pubchem ID :	23725082
Synonyms :		Chemical Name :	(7S,8S)-3-Carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-21H,23H-porphine-7-propanoic acid,Cuprate,trisodium

Physicochemical Properties

Num. heavy atoms :	48
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.32
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	166.6
TPSA :	150.32 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.94
Log Po/w (WLOGP) :	-1.61
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.51

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.07
Solubility :	0.0000619 mg/ml ; 0.0000000855 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.83
Solubility :	0.0000106 mg/ml ; 0.0000000147 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.59
Solubility :	0.00184 mg/ml ; 0.00000255 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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