(S)-2-(4-(2-(3-(Fluoromethyl)azetidin-1-yl)ethoxy)phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-

Introduction

CAS No. :	1642297-01-5	MDL No. :	MFCD31631581
Formula :	C28H28FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJAAPZIFCQQQKX-NDEPHWFRSA-N
M.W :	461.52	Pubchem ID :	87055263
Synonyms :	SRN-927	Chemical Name :	(S)-2-(4-(2-(3-(Fluoromethyl)azetidin-1-yl)ethoxy)phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	134.8
TPSA :	62.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.78
Log Po/w (XLOGP3) :	4.72
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	5.25
Consensus Log Po/w :	4.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.6
Solubility :	0.00115 mg/ml ; 0.00000248 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000812 mg/ml ; 0.00000176 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.01
Solubility :	0.00000449 mg/ml ; 0.0000000097 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.94

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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