(4-Isopropoxyphenyl)hydrazine hydrochloride

Introduction

CAS No. :	104033-62-7	MDL No. :	MFCD06738787
Formula :	C9H15ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGKJCMSHDQWJAH-UHFFFAOYSA-N
M.W :	202.68	Pubchem ID :	53420788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.72
TPSA :	47.28 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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	0.81
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) :	-3.14
Solubility :	0.148 mg/ml ; 0.00073 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0436 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.459 mg/ml ; 0.00226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332-H317	Packing Group:	N/A
GHS Pictogram:

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