tert-Butyl 2,4-dichloro-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate

Introduction

CAS No. :	635698-56-5	MDL No. :	MFCD08273933
Formula :	C12H15Cl2N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YPTQBCCFRRAECZ-UHFFFAOYSA-N
M.W :	304.17	Pubchem ID :	17998716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.24
TPSA :	55.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0808 mg/ml ; 0.000265 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0605 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0351 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.66

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

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