4,6-Dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

Introduction

CAS No. :	98141-42-5	MDL No. :	MFCD09750213
Formula :	C6H4Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TYMWHTJGWKSXRY-UHFFFAOYSA-N
M.W :	203.03	Pubchem ID :	222247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.61
TPSA :	43.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.211 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.448 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.22 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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