4-Chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-amine

Introduction

CAS No. :	100644-66-4	MDL No. :	MFCD18793423
Formula :	C6H6ClN5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LSZNUJWHYLMPRG-UHFFFAOYSA-N
M.W :	183.60	Pubchem ID :	20785205
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 :	1.0
Molar Refractivity :	46.0
TPSA :	69.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	0.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.68 mg/ml ; 0.00918 mol/l
Class :	Soluble
Log S (Ali) :	-1.84
Solubility :	2.63 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.9 mg/ml ; 0.0104 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-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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