1-((4-(4-Fluorophenyl)-6-methoxy-2H-chromen-3-yl)methyl)pyrrolidine hydrochloride

Introduction

CAS No. :	1704801-24-0	MDL No. :	MFCD31628548
Formula :	C21H23ClFNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGBCIMPGYRVTPD-UHFFFAOYSA-N
M.W :	375.86	Pubchem ID :	129909862
Synonyms :	AX-024 (hydrochloride);AX-024 hydrochloride	Chemical Name :	1-((4-(4-Fluorophenyl)-6-methoxy-2H-chromen-3-yl)methyl)pyrrolidine hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.55
TPSA :	21.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	4.94
Consensus Log Po/w :	3.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00494 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.34
Solubility :	0.017 mg/ml ; 0.0000452 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.0000787 mg/ml ; 0.000000209 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.57

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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