Crystal violet lactone

Introduction

CAS No. :	1552-42-7	MDL No. :	MFCD00070611
Formula :	C26H29N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPAJDLMMTVZVPP-UHFFFAOYSA-N
M.W :	415.53	Pubchem ID :	73773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.24
TPSA :	36.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.00802 mg/ml ; 0.0000193 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.93
Solubility :	0.0489 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.84
Solubility :	0.00000599 mg/ml ; 0.0000000144 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.8

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine