Bis[cinnamyl palladium(II) chloride]

Introduction

CAS No. :	12131-44-1	MDL No. :	MFCD16621470
Formula :	C18H18Cl2Pd2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PHDNDSSMEIRHSI-UHFFFAOYSA-L
M.W :	518.08	Pubchem ID :	73554256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.97
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.48
Log Po/w (WLOGP) :	-1.88
Log Po/w (MLOGP) :	5.31
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.74
Solubility :	0.0000935 mg/ml ; 0.000000183 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.24
Solubility :	0.00296 mg/ml ; 0.00000578 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.39
Solubility :	0.0000207 mg/ml ; 0.0000000404 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.81

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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