Droxinostat

Introduction

CAS No. :	99873-43-5	MDL No. :	MFCD01326592
Formula :	C11H14ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHSXDAWGLCZYSM-UHFFFAOYSA-N
M.W :	243.69	Pubchem ID :	568416
Synonyms :	NS 41080

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.06
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.235 mg/ml ; 0.000965 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0467 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0398 mg/ml ; 0.000163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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