Adarotene

Introduction

CAS No. :	496868-77-0	MDL No. :	MFCD05861282
Formula :	C25H26O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAWBIEIZDDIEMW-FPYGCLRLSA-N
M.W :	374.47	Pubchem ID :	9864378
Synonyms :	ST1926

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.34
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	6.55
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	4.58
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	5.06

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.34
Solubility :	0.000171 mg/ml ; 0.000000456 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.56
Solubility :	0.0000104 mg/ml ; 0.0000000278 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.81
Solubility :	0.000579 mg/ml ; 0.00000155 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.23

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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