(S)-Diethyl 2-(4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)penta

Introduction

CAS No. :	165049-28-5	MDL No. :	MFCD12911689
Formula :	C31H37N5O9S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UANBXQTVHOIGGQ-LMOVPXPDSA-N
M.W :	655.72	Pubchem ID :	135741210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.32
Num. rotatable bonds :	15
Num. H-bond acceptors :	10.0
Num. H-bond donors :	5.0
Molar Refractivity :	170.67
TPSA :	232.01 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.29

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00795 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.16
Solubility :	0.0000451 mg/ml ; 0.0000000687 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.08
Solubility :	0.0000552 mg/ml ; 0.0000000841 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.81

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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