tert-Butyl 7,8-dihydro-2-(methylsulfonyl)pyrido[4,3-d]pyrimidine-6(5H)-carboxylate

Introduction

CAS No. :	259809-79-5	MDL No. :	MFCD09839783
Formula :	C13H19N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJOLEDYHJUZKPW-UHFFFAOYSA-N
M.W :	313.37	Pubchem ID :	22709841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.31
TPSA :	97.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	2.7 mg/ml ; 0.00863 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	2.19 mg/ml ; 0.00699 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.303 mg/ml ; 0.000968 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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