5-(Benzyloxy)-1H-pyrazol-3-amine

Introduction

CAS No. :	1000896-40-1	MDL No. :	MFCD18205693
Formula :	C10H11N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPMPAHAAODHNKV-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	15187833
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.97
TPSA :	63.93 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.673 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.447 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0544 mg/ml ; 0.000288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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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