(S)-2-(1-((9H-Purin-6-yl)amino)propyl)-3-(3-fluorophenyl)-4H-chromen-4-one

Introduction

CAS No. :	1639417-53-0	MDL No. :	MFCD28502205
Formula :	C23H18FN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDXDQPRPFRKGKZ-INIZCTEOSA-N
M.W :	415.42	Pubchem ID :	86291103
Synonyms :	RP6530	Chemical Name :	(S)-2-(1-((9H-Purin-6-yl)amino)propyl)-3-(3-fluorophenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.53
TPSA :	96.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	4.96
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.00192 mg/ml ; 0.00000463 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.95
Solubility :	0.000465 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.49
Solubility :	0.000000133 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

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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