(1H-Pyrazol-4-yl)methanamine dihydrochloride

Introduction

CAS No. :	1172862-88-2	MDL No. :	MFCD09971517
Formula :	C4H9Cl2N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZPDVQCYMZOCSKU-UHFFFAOYSA-N
M.W :	170.04	Pubchem ID :	43810558
Synonyms :		Chemical Name :	(1H-Pyrazol-4-yl)methanamine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.19
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.71 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	6.85 mg/ml ; 0.0403 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	10.8 mg/ml ; 0.0635 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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

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