Byakangelicol

Introduction

CAS No. :	26091-79-2	MDL No. :	MFCD06796689
Formula :	C17H16O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORBITTMJKIGFNH-LLVKDONJSA-N
M.W :	316.31	Pubchem ID :	3055167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.35
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.48
TPSA :	74.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0855 mg/ml ; 0.00027 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0539 mg/ml ; 0.00017 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.000834 mg/ml ; 0.00000264 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.03

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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