N3-(4-Fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

Introduction

CAS No. :	522629-08-9	MDL No. :	MFCD03861062
Formula :	C11H9FN6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQPMANVRZYYQMD-UHFFFAOYSA-N
M.W :	244.23	Pubchem ID :	11644425
Synonyms :	MNK1 Inhibitor	Chemical Name :	N3-(4-Fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	65.59
TPSA :	92.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.26 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.106 mg/ml ; 0.000435 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00532 mg/ml ; 0.0000218 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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