903129-71-5 tert-Butyl 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate

Introduction

CAS No. :	903129-71-5	MDL No. :	MFCD08273919
Formula :	C11H13Cl2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUYSMOCOXBLFKK-UHFFFAOYSA-N
M.W :	290.15	Pubchem ID :	17998715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.43
TPSA :	55.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.178 mg/ml ; 0.000614 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.173 mg/ml ; 0.000597 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0628 mg/ml ; 0.000216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

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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