4,4,4,4-(Porphine-5,10,15,20-tetrayl)tetrakis(benzoic acid)

Introduction

CAS No. :	14609-54-2	MDL No. :	MFCD00064860
Formula :	C48H30N4O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHDUMDVQUCBCEY-UHFFFAOYSA-N
M.W :	790.77	Pubchem ID :	86278368
Synonyms :	TCPP	Chemical Name :	4,4,4,4-(Porphine-5,10,15,20-tetrayl)tetrakis(benzoic acid)

Physicochemical Properties

Num. heavy atoms :	60
Num. arom. heavy atoms :	34
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	6.0
Molar Refractivity :	231.31
TPSA :	205.5 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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	8.51
Log Po/w (WLOGP) :	6.03
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	8.05
Consensus Log Po/w :	5.95

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	5.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-10.0
Solubility :	0.0000000799 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-12.7
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.68
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.86

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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